# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02c3633a-4dc7-4403-bec1-a35fbb408809/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for CdI2 / P3m1 (156) / materials id 684029](https://mdr.nims.go.jp/datasets/1d9f9f33-0463-4ca9-a331-145440d8cb1c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221770280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110885130000000, 3.656160300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 95.907937570000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.946441720000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.732141150000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.303554180000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.160730680000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.017869190000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.517875690000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.089288210000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589291720000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.232147180000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.803561250000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874980890000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.660718530000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.374976820000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446443070000000 ] mass: 112.411000 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.071507790000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642939150000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.785784650000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.107063460000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.678490780000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.857203740000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607065700000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928663040000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.178505070000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.535651960000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249919150000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.357200020000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.821335130000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.214367780000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500097940000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.392751570000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.714364150000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.321327390000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.571511710000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.142949600000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428664640000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.035643180000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285777430000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.964218810000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.464217030000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892755160000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000089360000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749914280000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236867459306668, 0.136755491172344, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273510983640405, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.010426665668523 ] # c*unit_cell: lattice: - [ 4.221770280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110885130000000, 3.656160300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 95.907937570000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.946441720000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.732141150000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.303554180000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.160730680000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.017869190000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.517875690000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.089288210000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589291720000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.232147180000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.803561250000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874980890000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.660718530000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.374976820000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446443070000000 ] mass: 112.411000 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.071507790000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642939150000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.785784650000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.107063460000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.678490780000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.857203740000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607065700000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928663040000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.178505070000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.535651960000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249919150000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.357200020000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.821335130000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.214367780000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500097940000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.392751570000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.714364150000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.321327390000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.571511710000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.142949600000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428664640000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.035643180000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285777430000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.964218810000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.464217030000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892755160000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000089360000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749914280000000 ] mass: 126.904470 reduced_to: 42supercell: lattice: - [ 4.221770280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110885130000000, 3.656160300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 95.907937570000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.946441720000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.732141150000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.303554180000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.160730680000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.017869190000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.517875690000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.089288210000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589291720000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.232147180000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.803561250000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874980890000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.660718530000000 ] mass: 112.411000 reduced_to: 12 - 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